2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C20H23N4O4S+ — CID 73452548

About 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 73452548) has the molecular formula C20H23N4O4S+ and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 73452548
• Molecular Formula: C20H23N4O4S+
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.14
• IUPAC Name: 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: CCC1=C(SCC(=O)Nc2cccc(OC)c2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
• InChI: InChI=1S/C20H22N4O4S/c1-5-12-10-21-18-16(19(26)24(3)20(27)23(18)2)17(12)29-11-15(25)22-13-7-6-8-14(9-13)28-4/h6-10,16H,5,11H2,1-4H3/p+1
• InChIKey: OHGGISYWQGCDGV-UHFFFAOYSA-O
• XLogP: 2.36
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 73452548) is 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is CCC1=C(SCC(=O)Nc2cccc(OC)c2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.

What is the InChIKey of 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is OHGGISYWQGCDGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O4S/c1-5-12-10-21-18-16(19(26)24(3)20(27)23(18)2)17(12)29-11-15(25)22-13-7-6-8-14(9-13)28-4/h6-10,16H,5,11H2,1-4H3/p+1.

What are the key properties of 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?

2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 415.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 73452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).